5-(4-bromophenyl)-13-(methylamino)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one

C17H12BrN3OS — CID 15953801

IUPAC5-(4-bromophenyl)-13-(methylamino)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
SMILESCNc1ccnc2sc3c(=O)n(-c4ccc(Br)cc4)ccc3c12
InChIInChI=1S/C17H12BrN3OS/c1-19-13-6-8-20-16-14(13)12-7-9-21(17(22)15(12)23-16)11-4-2-10(18)3-5-11/h2-9H,1H3,(H,19,20)
InChIKeyXSWPNNVNUYUWQF-UHFFFAOYSA-N
MW386.27 g/mol
LogP4.40
Rot. Bonds2

About 5-(4-bromophenyl)-13-(methylamino)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one

5-(4-bromophenyl)-13-(methylamino)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one (PubChem CID 15953801) has the molecular formula C17H12BrN3OS and a molecular weight of 386.27 g/mol. Its IUPAC name is 5-(4-bromophenyl)-13-(methylamino)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one.

Molecular Properties

Compound Name5-(4-bromophenyl)-13-(methylamino)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
PubChem CID15953801
Molecular FormulaC17H12BrN3OS
Molecular Weight386.27 g/mol
Exact Mass384.99
IUPAC Name5-(4-bromophenyl)-13-(methylamino)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
SMILESCNc1ccnc2sc3c(=O)n(-c4ccc(Br)cc4)ccc3c12
InChIInChI=1S/C17H12BrN3OS/c1-19-13-6-8-20-16-14(13)12-7-9-21(17(22)15(12)23-16)11-4-2-10(18)3-5-11/h2-9H,1H3,(H,19,20)
InChIKeyXSWPNNVNUYUWQF-UHFFFAOYSA-N
XLogP4.40
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.27
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-(4-bromophenyl)-13-(methylamino)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one with MolForge

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Related Compounds

9-dimethylamino-3-(p-bromophenyl)-3H-5-thia-1,3,6-triazafluoren-4-one
CID 11574901
5-(4-Bromophenyl)-13-(dimethylamino)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 16118123
5-(4-Chlorophenyl)-13-(dimethylamino)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 16118680
5-(4-Bromophenyl)-13-(prop-2-ynylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 23634249
5-(4-Bromophenyl)-13-(prop-2-enylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 54580485
5-(4-Methylphenyl)-13-(2-methylprop-2-enylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 54585405
3-Amino-4-anilinothieno[2,3-b]pyridine-2-carboxamide
CID 750059
[3-Amino-4-(dimethylamino)thieno[2,3-b]pyridin-2-yl](4-bromophenyl)methanone
CID 2882956
3-benzyl-9-(dimethylamino)pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-4(3H)-one
CID 657896
9-(dimethylamino)-3-phenylpyrido[3',2':4,5]thieno[3,2-d]pyrimidin-4(3H)-one
CID 699222
3-Amino-4-(dimethylamino)thieno[2,3-b]pyridine-2-carboxamide
CID 759785
9-cyclopropylamino-3-(4''-ethylphenyl)-3H-5-thia-1,3,6-triazafluoren-4-one
CID 11660540

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-13-(methylamino)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
The IUPAC name of 5-(4-bromophenyl)-13-(methylamino)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one (CID 15953801) is 5-(4-bromophenyl)-13-(methylamino)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one.
What is the SMILES notation for 5-(4-bromophenyl)-13-(methylamino)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
The canonical SMILES for 5-(4-bromophenyl)-13-(methylamino)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one is CNc1ccnc2sc3c(=O)n(-c4ccc(Br)cc4)ccc3c12.
What is the InChIKey of 5-(4-bromophenyl)-13-(methylamino)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
The InChIKey is XSWPNNVNUYUWQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrN3OS/c1-19-13-6-8-20-16-14(13)12-7-9-21(17(22)15(12)23-16)11-4-2-10(18)3-5-11/h2-9H,1H3,(H,19,20).
What are the key properties of 5-(4-bromophenyl)-13-(methylamino)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
5-(4-bromophenyl)-13-(methylamino)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one has a molecular weight of 386.27 g/mol, XLogP of 4.40, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-13-(methylamino)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one is sourced from PubChem (CID 15953801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).